![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
AN6 : Summary
Code ![](/pdbe/static/images/help.png)
|
AN6
|
One-letter code ![](/pdbe/static/images/help.png)
|
L
|
Molecule name ![](/pdbe/static/images/help.png)
|
5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C16 H25 N7 O5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
395.414 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
11.02 |
O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
|
CACTVS |
3.352 |
CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
|
CACTVS |
3.352 |
CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC[N@@](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GAMUFACDOHMHSZ-OPYVMVOTSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
53 (28 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Amino Acid
|
Type description ![](/pdbe/static/images/help.png)
|
L-PEPTIDE LINKING
|
Type code ![](/pdbe/static/images/help.png)
|
ATOMP
|
Is modified ![](/pdbe/static/images/help.png)
|
Yes
|
Standard parent ![](/pdbe/static/images/help.png)
|
LEU
|
Defined at ![](/pdbe/static/images/help.png)
|
2009-07-28
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
AN6 : Atoms of Molecule
Total Number of Atoms: 53
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C' |
C |
C' |
N |
N |
N |
0 |
-4.898 |
-2.627 |
-0.872 |
2 |
N' |
N |
N' |
N |
N |
N |
0 |
-5.82 |
-1.388 |
1.004 |
3 |
O' |
O |
O' |
N |
N |
N |
0 |
-4.941 |
-3.605 |
-0.164 |
4 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-3.347 |
2.309 |
2.962 |
5 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
6.073 |
-1.351 |
0.479 |
6 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
5.859 |
-0.049 |
0.426 |
7 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-2.905 |
2.699 |
1.55 |
8 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
4.652 |
0.465 |
0.325 |
9 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
3.582 |
-0.322 |
0.271 |
10 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.757 |
-1.715 |
0.324 |
11 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
5.065 |
-2.216 |
0.432 |
12 |
N6 |
N |
N6 |
N |
N |
N |
0 |
5.299 |
-3.579 |
0.489 |
13 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
2.525 |
-2.275 |
0.253 |
14 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
1.628 |
-1.336 |
0.162 |
15 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
2.23 |
-0.114 |
0.169 |
16 |
C1' |
C |
C1' |
R |
N |
N |
0 |
1.557 |
1.185 |
0.084 |
17 |
N10 |
N |
N10 |
N |
N |
N |
0 |
-2.716 |
1.485 |
0.744 |
18 |
C2' |
C |
C2' |
R |
N |
N |
0 |
1.472 |
1.66 |
-1.389 |
19 |
O2' |
O |
O2' |
N |
N |
N |
0 |
2.658 |
2.361 |
-1.768 |
20 |
C3' |
C |
C3' |
S |
N |
N |
0 |
0.254 |
2.615 |
-1.352 |
21 |
O3' |
O |
O3' |
N |
N |
N |
0 |
0.686 |
3.972 |
-1.236 |
22 |
C4' |
C |
C4' |
R |
N |
N |
0 |
-0.523 |
2.187 |
-0.092 |
23 |
O4' |
O |
O4' |
N |
N |
N |
0 |
0.175 |
1.068 |
0.484 |
24 |
C5' |
C |
C5' |
N |
N |
N |
0 |
-1.947 |
1.777 |
-0.473 |
25 |
O5' |
O |
O5' |
N |
N |
N |
0 |
-4.655 |
-2.76 |
-2.186 |
26 |
CA' |
C |
CA' |
S |
N |
N |
0 |
-5.123 |
-1.259 |
-0.283 |
27 |
CB' |
C |
CB' |
N |
N |
N |
0 |
-3.774 |
-0.57 |
-0.064 |
28 |
CG' |
C |
CG' |
N |
N |
N |
0 |
-4.006 |
0.864 |
0.417 |
29 |
HN' |
H |
HN' |
N |
N |
N |
0 |
-6.741 |
-1.782 |
0.878 |
30 |
HN'A |
H |
HN'A |
N |
N |
N |
0 |
-5.278 |
-1.936 |
1.655 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.33 |
1.84 |
2.919 |
32 |
H1A |
H |
H1A |
N |
N |
N |
0 |
-2.629 |
1.609 |
3.388 |
33 |
H1B |
H |
H1B |
N |
N |
N |
0 |
-3.398 |
3.201 |
3.586 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.707 |
0.619 |
0.467 |
35 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.67 |
3.325 |
1.09 |
36 |
H3A |
H |
H3A |
N |
N |
N |
0 |
-1.967 |
3.25 |
1.603 |
37 |
HN6 |
H |
HN6 |
N |
N |
N |
0 |
4.555 |
-4.201 |
0.454 |
38 |
HN6A |
H |
HN6A |
N |
N |
N |
0 |
6.207 |
-3.913 |
0.563 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.563 |
-1.502 |
0.091 |
40 |
H1' |
H |
H1' |
N |
N |
N |
0 |
2.073 |
1.924 |
0.697 |
41 |
H2' |
H |
H2' |
N |
N |
N |
0 |
1.288 |
0.82 |
-2.058 |
42 |
HO2' |
H |
HO2' |
N |
N |
N |
0 |
2.652 |
2.678 |
-2.681 |
43 |
H3' |
H |
H3' |
N |
N |
N |
0 |
-0.36 |
2.485 |
-2.243 |
44 |
HO3' |
H |
HO3' |
N |
N |
N |
0 |
1.229 |
4.276 |
-1.975 |
45 |
H4' |
H |
H4' |
N |
N |
N |
0 |
-0.553 |
3.009 |
0.623 |
46 |
H5' |
H |
H5' |
N |
N |
N |
0 |
-1.913 |
0.888 |
-1.103 |
47 |
H5'A |
H |
H5'A |
N |
N |
N |
0 |
-2.426 |
2.59 |
-1.019 |
48 |
HO5' |
H |
HO5' |
N |
N |
N |
0 |
-4.517 |
-3.658 |
-2.518 |
49 |
HA' |
H |
HA' |
N |
N |
N |
0 |
-5.728 |
-0.664 |
-0.966 |
50 |
HB' |
H |
HB' |
N |
N |
N |
0 |
-3.204 |
-1.117 |
0.686 |
51 |
HB'A |
H |
HB'A |
N |
N |
N |
0 |
-3.219 |
-0.553 |
-1.002 |
52 |
HG' |
H |
HG' |
N |
N |
N |
0 |
-4.639 |
0.852 |
1.304 |
53 |
HG'A |
H |
HG'A |
N |
N |
N |
0 |
-4.495 |
1.437 |
-0.371 |
AN6 : Chemical Bonds
Total Number of Bonds: 55
AN6 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
AN6 |
3p71 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724375935186) |
Bound ligand
|
1 |
1 |
AN6 |
6wj7 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724375935186) |
Bound ligand
|
1 |
1 |
|